Gaussian 09 GINC-KIMIK2131 CBGUSER 000090799 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 304.0326999999998 0 1 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-13625.inp" -scrdir="/scratch/" chk=000090799.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000090799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 8 10 12 6 6 12 8 12 13 26 9 10 11 19 20 21 22 23 24 25 14 15 16 27 17 28 18 29 18 30 31 1.9701 1.4241 1.3732 1.239 1.2396 1.2248 1.5258 1.3815 1.4134 1.0172 1.5383 1.5326 1.5254 1.0981 1.0981 1.0983 1.0968 1.0936 1.0941 1.0951 1.3859 1.3858 1.3949 1.0865 1.3949 1.0803 1.3948 1.0861 1.3948 1.0863 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 4 12 12 13 1 1 1 6 6 9 8 8 8 11 11 19 2 2 2 8 8 21 9 9 9 23 23 24 2 2 5 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 8 8 13 26 26 6 9 10 9 10 10 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 5 7 7 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 116.3504 124.4002 117.8493 117.7406 128.0126 116.1676 115.8198 102.469 108.5044 108.7022 110.9952 110.4923 114.8969 114.261 109.5673 111.0462 107.9047 108.3132 105.3215 110.5615 107.4892 109.5199 110.9038 110.6746 107.5897 112.0517 111.3827 109.7466 108.4751 107.6563 107.3464 123.2413 109.0193 127.7394 119.3412 119.3542 121.3046 119.3471 121.2509 119.402 119.3406 124.9087 115.7507 120.0039 120.0012 119.9948 120.012 120.0712 119.9168 119.9918 119.9992 120.009 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 12 12 12 10 10 3 3 3 4 4 4 13 13 26 26 12 12 26 26 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 8 8 8 19 19 19 20 20 20 7 7 15 15 7 7 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 30 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 10 10 10 12 12 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 18 8 21 22 5 7 1 9 10 1 9 10 2 5 2 5 14 15 14 15 11 19 20 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 31 179.9942 -58.8251 57.782 0.0099 179.9649 -85.6675 29.9919 158.6603 95.4259 -148.9147 -20.2463 -179.995 -0.0426 0.0291 179.9815 -179.9943 0.0333 -0.0183 -179.9907 178.1199 -60.6764 55.2517 66.2616 -172.5347 -56.6066 -60.0025 61.2011 177.1293 62.1636 -56.9706 -176.3038 173.8708 54.7366 -64.5966 -59.6067 -178.7409 61.9259 -58.0006 63.7206 -177.5452 179.8813 -58.3975 60.3366 66.3388 -171.94 -53.2058 -179.973 0.0222 -0.0011 179.994 179.9757 -0.017 0.0039 -179.9888 -0.0008 179.9984 -179.996 0.0031 -0.0047 -179.9969 179.9887 -0.0035 -0.0001 -179.9955 -179.9993 0.0053 0.0028 179.9982 179.995 -0.0096 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 163 186 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 7612 LenP2D= 24624. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 8.25D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Using GEDIIS/GDIIS optimizer. local minimum Step number 28 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00181 0.00370 0.00411 0.00611 0.00850 0.01345 0.01642 0.01948 0.02034 0.02137 0.02157 0.02158 0.02158 0.02168 0.02189 0.02227 0.02266 0.02318 0.03931 0.04469 0.05035 0.05404 0.05645 0.05885 0.06141 0.06508 0.07334 0.08337 0.08846 0.09970 0.11383 0.12198 0.13881 0.14951 0.15150 0.15875 0.16000 0.16001 0.16004 0.16017 0.16183 0.16292 0.16985 0.20156 0.20343 0.21975 0.22084 0.22831 0.23617 0.23795 0.24719 0.24921 0.25463 0.26310 0.27331 0.27935 0.28568 0.31881 0.32859 0.33806 0.33891 0.34099 0.34166 0.34434 0.34496 0.34878 0.35222 0.35238 0.35258 0.35302 0.35457 0.35786 0.37766 0.42313 0.42778 0.44783 0.45401 0.46266 0.46603 0.47194 0.47894 0.49044 0.55953 0.59043 0.85674 0.92102 5.76591 RFO step: Lambda=-2.19042714D-06. 1 2 3 0.00207518 0.00000239 0.00000000 0.00000184 0.00000020 0.00000020 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 3.86998 2.77283 2.69055 2.41956 2.43172 2.37331 2.96926 2.60072 2.69424 1.93323 2.89784 2.91445 2.92807 2.08768 2.08324 2.07504 2.09034 2.08668 2.08466 2.08615 2.68428 2.68184 2.66281 2.07413 2.66738 2.06334 2.67302 2.06995 2.67065 2.07058 2.06884 2.03316 2.18529 2.05300 2.04486 2.23110 2.00433 2.04770 1.80949 1.90305 1.89566 1.92093 1.88474 2.03626 1.98708 1.86183 1.88657 1.92855 1.91791 1.87790 1.90261 1.87507 1.91613 1.93490 1.91876 1.91581 1.94680 1.96162 1.89501 1.90625 1.87174 1.87897 2.16548 1.87008 2.24762 2.04265 2.14626 2.09427 2.09615 2.09373 2.09331 2.07898 2.09016 2.11405 2.09962 2.08467 2.09890 2.11599 2.07474 2.09245 2.08136 2.10012 2.10171 1.99931 -2.18603 -0.10347 -0.01787 3.12007 -1.38900 0.64435 2.88511 1.76146 -2.48837 -0.24761 -3.13857 -0.00085 -0.00831 3.12941 -3.12521 0.01616 0.02796 -3.11385 3.05316 -1.09814 0.91698 1.07926 -3.07204 -1.05692 -1.07549 1.05640 3.07152 1.14673 -0.91384 -3.03529 3.09832 1.03775 -1.08370 -1.01160 -3.07217 1.08956 -1.06705 1.08066 -3.12587 3.12147 -1.01400 1.06266 1.05179 -3.08368 -1.00702 3.14114 -0.00034 -0.00024 3.14147 -3.14095 0.00043 0.00041 -3.14140 -0.00007 3.14147 3.14141 -0.00023 -0.00029 -3.14065 3.14152 0.00116 0.00020 3.14117 -3.14134 -0.00037 -0.00002 -3.14099 3.14034 -0.00064 -0.00007 0.00075 0.00065 -0.00120 -0.00073 -0.00074 -0.00005 -0.00002 0.00005 0.00004 -0.00010 -0.00012 0.00004 -0.00005 0.00013 0.00014 -0.00013 0.00005 0.00007 0.00001 -0.00028 -0.00014 0.00014 0.00000 0.00014 0.00004 -0.00003 -0.00001 0.00019 -0.00003 0.00004 0.00015 0.00015 -0.00001 -0.00015 -0.00006 0.00008 -0.00002 0.00011 0.00004 -0.00009 -0.00023 0.00020 -0.00002 -0.00019 0.00013 0.00010 0.00000 0.00004 -0.00007 -0.00008 0.00001 -0.00011 0.00002 0.00014 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00003 0.00002 0.00025 -0.00023 -0.00002 0.00019 -0.00038 0.00019 -0.00005 0.00008 -0.00003 -0.00003 0.00030 -0.00027 -0.00002 0.00005 -0.00003 -0.00012 0.00012 0.00000 0.00003 -0.00004 0.00001 0.00002 0.00002 -0.00003 -0.00025 0.00005 -0.00002 -0.00002 -0.00006 0.00006 0.00006 0.00002 -0.00029 0.00004 -0.00023 0.00009 -0.00002 -0.00004 -0.00008 -0.00009 0.00006 0.00003 0.00006 0.00002 -0.00001 0.00002 -0.00004 -0.00007 -0.00004 -0.00008 -0.00006 -0.00018 0.00011 0.00013 0.00001 -0.00005 -0.00003 -0.00014 0.00001 -0.00002 -0.00003 -0.00004 -0.00007 -0.00007 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00002 0.00004 0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00020 0.00020 0.00017 -0.00005 -0.00002 -0.00008 0.00014 0.00001 0.00008 0.00000 0.00031 -0.00026 0.00008 -0.00006 0.00000 0.00005 -0.00010 -0.00002 -0.00003 0.00000 0.00000 0.00003 0.00004 -0.00001 0.00003 -0.00001 0.00000 -0.00001 0.00002 0.00000 0.00000 -0.00024 0.00005 0.00007 -0.00012 0.00002 -0.00003 0.00000 0.00019 0.00003 0.00018 -0.00045 0.00006 0.00002 -0.00001 0.00037 -0.00035 -0.00004 0.00003 0.00000 -0.00020 0.00006 0.00004 0.00007 0.00036 -0.00034 0.00023 -0.00005 0.00011 -0.00007 -0.00007 -0.00016 -0.00004 -0.00005 0.00010 0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00004 -0.00005 -0.00001 0.00004 -0.00003 -0.00001 0.00004 -0.00003 0.00001 0.00000 -0.00001 0.00143 0.00143 0.00109 -0.00004 0.00009 0.00196 0.00189 0.00164 0.00210 0.00203 0.00178 0.00141 0.00154 0.00043 0.00056 -0.00065 -0.00050 0.00036 0.00050 0.00012 0.00032 0.00034 0.00012 0.00032 0.00034 0.00040 0.00060 0.00062 0.00005 0.00006 0.00020 0.00039 0.00040 0.00054 -0.00015 -0.00014 0.00000 0.00124 0.00128 0.00112 0.00079 0.00083 0.00068 0.00080 0.00084 0.00069 0.00021 0.00016 0.00006 0.00002 -0.00028 -0.00025 -0.00013 -0.00010 0.00004 -0.00002 0.00009 0.00003 0.00010 0.00012 0.00006 0.00009 -0.00008 -0.00007 -0.00002 -0.00001 0.00001 0.00000 -0.00002 -0.00002 -0.00037 0.00017 0.00013 -0.00014 0.00000 -0.00003 0.00017 0.00000 -0.00003 0.00000 0.00010 -0.00007 -0.00012 0.00003 0.00001 0.00002 0.00002 0.00007 0.00003 0.00000 -0.00004 -0.00004 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00019 0.00010 -0.00002 -0.00008 -0.00002 0.00000 0.00002 0.00016 0.00005 0.00004 -0.00016 -0.00005 -0.00002 0.00001 -0.00016 0.00010 0.00003 0.00002 0.00000 0.00005 -0.00010 -0.00009 0.00001 0.00007 0.00006 0.00002 0.00005 -0.00002 -0.00020 -0.00009 0.00024 0.00013 -0.00007 -0.00006 0.00003 -0.00006 0.00002 -0.00002 0.00005 -0.00003 0.00000 0.00009 -0.00009 0.00001 -0.00003 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00004 -0.00008 0.00015 0.00027 0.00096 0.00103 0.00086 0.00107 0.00114 0.00098 0.00030 0.00043 -0.00037 -0.00024 -0.00069 -0.00083 0.00000 -0.00014 0.00027 0.00020 0.00017 0.00014 0.00007 0.00004 0.00035 0.00028 0.00025 -0.00048 -0.00039 -0.00052 -0.00030 -0.00021 -0.00034 -0.00056 -0.00047 -0.00060 -0.00044 -0.00065 -0.00033 -0.00026 -0.00047 -0.00015 -0.00029 -0.00050 -0.00018 -0.00007 -0.00006 0.00006 0.00007 0.00008 0.00009 -0.00006 -0.00005 -0.00003 0.00000 -0.00004 -0.00001 0.00003 -0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00002 0.00004 0.00005 -0.00057 0.00037 0.00030 -0.00019 -0.00003 -0.00011 0.00031 0.00001 0.00005 0.00001 0.00041 -0.00033 -0.00004 -0.00003 0.00001 0.00007 -0.00008 0.00005 0.00000 0.00000 -0.00004 -0.00001 0.00004 -0.00001 0.00003 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 -0.00005 0.00014 0.00005 -0.00020 0.00000 -0.00003 0.00002 0.00035 0.00008 0.00022 -0.00061 0.00001 0.00000 0.00000 0.00021 -0.00025 -0.00002 0.00005 0.00000 -0.00015 -0.00004 -0.00004 0.00008 0.00043 -0.00028 0.00025 0.00000 0.00009 -0.00028 -0.00016 0.00009 0.00009 -0.00012 0.00004 0.00005 -0.00006 0.00001 -0.00001 0.00004 -0.00003 0.00001 0.00013 -0.00014 0.00000 0.00001 -0.00002 -0.00002 0.00004 -0.00002 0.00000 0.00000 -0.00001 0.00141 0.00139 0.00101 0.00011 0.00036 0.00292 0.00292 0.00250 0.00318 0.00318 0.00276 0.00171 0.00198 0.00006 0.00032 -0.00133 -0.00133 0.00035 0.00036 0.00039 0.00052 0.00051 0.00026 0.00039 0.00038 0.00075 0.00088 0.00087 -0.00043 -0.00033 -0.00031 0.00009 0.00019 0.00020 -0.00071 -0.00061 -0.00060 0.00080 0.00063 0.00079 0.00053 0.00036 0.00053 0.00051 0.00034 0.00050 0.00013 0.00010 0.00013 0.00009 -0.00020 -0.00015 -0.00019 -0.00015 0.00001 -0.00002 0.00005 0.00001 0.00012 0.00012 0.00008 0.00007 -0.00008 -0.00009 -0.00005 -0.00005 0.00002 0.00002 0.00002 0.00002 3.86940 2.77320 2.69085 2.41937 2.43170 2.37319 2.96957 2.60073 2.69429 1.93323 2.89825 2.91412 2.92803 2.08765 2.08326 2.07511 2.09026 2.08673 2.08466 2.08615 2.68424 2.68183 2.66284 2.07412 2.66740 2.06334 2.67302 2.06995 2.67067 2.07058 2.06885 2.03311 2.18543 2.05305 2.04466 2.23110 2.00430 2.04772 1.80984 1.90313 1.89588 1.92033 1.88476 2.03626 1.98708 1.86205 1.88632 1.92853 1.91796 1.87791 1.90246 1.87503 1.91609 1.93498 1.91919 1.91554 1.94705 1.96162 1.89510 1.90597 1.87158 1.87906 2.16556 1.86996 2.24766 2.04270 2.14620 2.09429 2.09614 2.09377 2.09328 2.07899 2.09029 2.11391 2.09962 2.08468 2.09888 2.11597 2.07478 2.09244 2.08137 2.10012 2.10170 2.00072 -2.18464 -0.10246 -0.01777 3.12043 -1.38608 0.64727 2.88761 1.76464 -2.48520 -0.24485 -3.13686 0.00113 -0.00825 3.12973 -3.12654 0.01483 0.02832 -3.11349 3.05355 -1.09762 0.91749 1.07952 -3.07165 -1.05654 -1.07474 1.05728 3.07239 1.14631 -0.91416 -3.03560 3.09841 1.03794 -1.08350 -1.01232 -3.07279 1.08896 -1.06626 1.08129 -3.12508 3.12201 -1.01363 1.06318 1.05230 -3.08334 -1.00652 3.14127 -0.00024 -0.00011 3.14156 -3.14115 0.00027 0.00022 -3.14154 -0.00006 3.14145 3.14146 -0.00022 -0.00017 -3.14054 -3.14159 0.00123 0.00012 3.14109 -3.14140 -0.00042 0.00000 -3.14097 3.14036 -0.00061 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001197 0.000181 0.007913 0.002075 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.141260e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 3 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 17 18 8 10 12 6 6 12 8 12 13 26 9 10 11 19 20 21 22 23 24 25 14 15 16 27 17 28 18 29 18 30 31 2.0479 1.4673 1.4238 1.2804 1.2868 1.2559 1.5713 1.3762 1.4257 1.023 1.5335 1.5423 1.5495 1.1048 1.1024 1.0981 1.1062 1.1042 1.1032 1.1039 1.4205 1.4192 1.4091 1.0976 1.4115 1.0919 1.4145 1.0954 1.4132 1.0957 1.0948 -DE/DX = -0.0001|-DE/DX = 0.0008|-DE/DX = 0.0006|-DE/DX = -0.0012|-DE/DX = -0.0007|-DE/DX = -0.0007|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 10 3 3 4 12 12 13 1 1 1 6 6 9 8 8 8 11 11 19 2 2 2 8 8 21 9 9 9 23 23 24 2 2 5 7 7 14 13 13 16 13 13 17 14 14 18 15 15 18 16 16 17 2 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 12 4 8 8 13 26 26 6 9 10 9 10 10 11 19 20 19 20 20 8 21 22 21 22 22 23 24 25 24 25 25 5 7 7 14 15 15 16 27 27 17 28 28 18 29 29 18 30 30 17 31 31 116.4917 125.2076 117.6282 117.162 127.8326 114.8398 117.3246 103.676 109.0366 108.6135 110.0614 107.9878 116.6692 113.8512 106.6752 108.0924 110.4977 109.8882 107.5958 109.0115 107.4337 109.7863 110.8616 109.9371 109.768 111.5436 112.3927 108.5761 109.2198 107.2428 107.6571 124.0727 107.1478 128.7791 117.0353 122.9718 119.9929 120.1003 119.962 119.9377 119.1167 119.7572 121.1261 120.2993 119.4428 120.2579 121.2374 118.8738 119.8888 119.2534 120.3277 120.4188 -DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0004|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 12 12 12 10 10 3 3 3 4 4 4 13 13 26 26 12 12 26 26 1 1 1 6 6 6 10 10 10 1 1 1 6 6 6 9 9 9 8 8 8 19 19 19 20 20 20 7 7 15 15 7 7 14 14 13 13 27 27 13 13 28 28 14 14 29 29 15 15 30 2 2 2 2 2 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 10 10 10 12 12 8 8 8 8 8 8 12 12 12 12 13 13 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 18 18 18 8 21 22 5 7 1 9 10 1 9 10 2 5 2 5 14 15 14 15 11 19 20 11 19 20 11 19 20 2 21 22 2 21 22 2 21 22 23 24 25 23 24 25 23 24 25 16 27 16 27 17 28 17 28 18 29 18 29 18 30 18 30 17 31 17 31 16 31 16 114.5517 -125.2502 -5.9286 -1.0241 178.767 -79.5838 36.9185 165.3046 100.9244 -142.5733 -14.1873 -179.8266 -0.0486 -0.4761 179.3019 -179.0613 0.9259 1.6021 -178.4106 174.9329 -62.919 52.5388 61.8371 -176.0149 -60.557 -61.6209 60.5271 175.985 65.703 -52.359 -173.9093 177.5208 59.4588 -62.0916 -57.9606 -176.0226 62.427 -61.1377 61.9174 -179.0993 178.8472 -58.0977 60.8857 60.2634 -176.6816 -57.6982 179.9741 -0.0197 -0.0135 179.9927 -179.9632 0.0245 0.0237 -179.9887 -0.0042 179.993 179.9895 -0.0132 -0.0165 -179.9463 -180.004 0.0663 0.0115 179.976 -179.9858 -0.0212 -0.001 -179.9655 179.928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.0326999999998 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.167902 0.000000 3.314080 4.776403 0.000000 3.419782 4.083862 2.192558 0.000000 5.089661 2.286854 6.254812 4.873771 0.000000 2.739992 3.768136 1.239045 1.239593 5.091490 0.000000 5.039754 2.242865 7.015870 6.203847 2.340937 6.003080 0.000000 1.970129 2.430979 2.372685 2.371797 4.202517 1.525803 4.662076 0.000000 2.858560 3.004356 2.755079 3.606704 4.969279 2.525120 4.993778 1.538269 0.000000 2.857698 1.424053 3.628568 2.697253 2.688461 2.512778 3.563239 1.532557 2.588425 0.000000 4.289957 3.660385 3.239441 4.005500 5.149476 3.117953 5.465078 2.573198 1.525383 3.135399 0.000000 4.396548 1.373165 5.975292 4.949186 1.224829 4.884766 1.381469 3.703861 4.290532 2.376849 4.684595 0.000000 6.391934 3.619870 8.389799 7.447755 3.005077 7.345847 1.413409 6.050188 6.374470 4.861399 6.733287 2.512193 0.000000 7.143318 4.627383 9.367767 8.610923 4.372067 8.393230 2.416195 7.003268 7.160227 5.978006 7.586816 3.733185 1.385863 0.000000 7.162565 4.279562 8.895363 7.672842 2.849631 7.775968 2.416331 6.649568 7.130711 5.272831 7.331257 2.945936 1.385837 2.415984 0.000000 8.490724 5.932304 10.698455 9.834589 5.332141 9.692703 3.690755 8.338655 8.518966 7.234803 8.868058 4.908572 2.400247 1.394892 2.789742 0.000000 8.506878 5.665128 10.287319 9.024630 4.175804 9.163388 3.690758 8.043855 8.494111 6.663959 8.650380 4.340008 2.400117 2.789576 1.394860 2.415795 0.000000 9.097446 6.366602 11.112841 10.018402 5.252968 10.035460 4.184996 8.795637 9.111228 7.528565 9.342283 5.152121 2.771587 2.415996 2.416088 1.394805 1.394829 0.000000 3.012486 2.708512 3.796375 4.475979 4.842658 3.469613 4.371696 2.168739 1.098063 2.850594 2.135982 3.951387 5.726459 6.359352 6.637327 7.730203 7.960368 8.439203 0.000000 2.983446 3.984393 2.523540 3.980942 6.019428 2.760337 5.953819 2.187547 1.098109 3.531811 2.141324 5.314728 7.344680 8.049863 8.162574 9.426962 9.523321 10.090368 1.746084 0.000000 2.996939 2.043066 3.956761 2.471287 2.624270 2.728876 3.873625 2.180821 3.532298 1.098255 4.140229 2.619829 5.052441 6.238827 5.291996 7.424219 6.648415 7.599952 3.839788 4.353864 0.000000 3.855856 2.067542 3.834982 2.853223 2.635617 2.803451 3.903057 2.176853 2.871195 1.096820 2.842116 2.643213 5.080642 6.270173 5.314261 7.454483 6.670499 7.626308 3.249075 3.876701 1.771222 0.000000 4.645445 4.333456 2.743328 3.590869 5.597613 2.812039 6.268555 2.842959 2.185256 3.481417 1.093598 5.325162 7.530729 8.480359 8.000731 9.742740 9.328211 10.122833 3.066979 2.543426 4.324606 3.054181 0.000000 4.680778 3.230996 4.000138 4.231521 4.374830 3.585647 4.797630 2.876518 2.177309 2.863919 1.094060 4.004241 5.968612 6.880594 6.464332 8.099389 7.748828 8.482455 2.475884 3.062273 3.890323 2.317139 1.775169 0.000000 5.012556 4.454125 3.969593 5.037371 6.007878 4.072012 6.044357 3.507860 2.157464 4.140960 1.095056 5.449355 7.262653 7.976683 7.950549 9.243535 9.220921 9.805258 2.464576 2.425152 5.180079 3.870275 1.766791 1.763664 0.000000 4.702329 2.309896 6.893484 6.373106 3.192979 5.988607 1.017178 4.535000 4.673298 3.733258 5.303263 2.045114 2.069958 2.552330 3.307504 3.941287 4.467429 4.717650 3.887949 5.533528 4.184060 4.216191 6.204282 4.778320 5.768195 0.000000 6.861118 4.644205 9.226921 8.701323 4.906251 8.341517 2.659459 6.878581 6.891967 6.058580 7.429899 4.040303 2.159503 1.086511 3.404595 2.148095 3.876044 3.396528 5.987629 7.687181 6.420156 6.453656 8.392175 6.837346 7.724015 2.354378 0.000000 6.964135 4.074821 8.416838 7.021387 2.175007 7.260343 2.719023 6.289094 6.905345 4.816002 7.020921 2.704893 2.191130 3.421377 1.080286 3.867879 2.102849 3.364390 6.571528 7.964964 4.725683 4.741986 7.567233 6.130427 7.738143 3.722955 4.336093 0.000000 9.186765 6.780356 11.507479 10.754728 6.367851 10.544886 4.567469 9.143293 9.232635 8.130591 9.620044 5.857116 3.386197 2.154195 3.875891 1.086148 3.400073 2.154049 8.371350 10.086458 8.359743 8.391608 10.543497 8.892770 9.915082 4.640295 2.471398 4.953845 0.000000 9.214448 6.362133 10.821472 9.408526 4.583245 9.667867 4.568385 8.662061 9.192998 7.212006 9.262016 4.996450 3.386695 3.875872 2.155032 3.399681 1.086296 2.153363 8.747691 10.247370 7.105284 7.123303 9.855418 8.319829 9.878703 5.423115 4.962332 2.408738 4.296426 0.000000 10.167284 7.447897 12.185802 11.052206 6.249557 11.100358 5.271004 9.875390 10.188716 8.591708 10.387559 6.217872 3.857594 3.400133 3.400258 2.153979 2.154105 1.086007 9.511399 11.169708 8.635893 8.661697 11.162046 9.506611 10.832197 5.786829 4.291698 4.250022 2.480785 2.479763 0.000000 0.7594842 0.1292262 0.1236444 -14.05588 -10.06807 -10.03638 -9.98959 -9.96131 -9.93159 -9.91420 -9.91211 -9.90657 -9.90636 -9.90343 -9.89953 -1.17715 -1.05838 -1.01074 -0.96952 -0.89258 -0.83515 -0.79070 -0.73999 -0.71517 -0.70109 -0.69145 -0.67037 -0.60325 -0.59573 -0.57461 -0.54226 -0.52394 -0.52222 -0.51471 -0.50378 -0.48654 -0.47619 -0.46670 -0.44673 -0.43023 -0.42543 -0.41471 -0.40902 -0.39952 -0.39883 -0.39034 -0.38092 -0.35457 -0.35230 -0.34310 -0.33320 -0.32348 -0.32146 -0.31593 -0.29681 -0.28896 -0.28785 -0.27850 -0.26862 -0.26521 -0.26131 -0.24787 -0.23665 -0.20711 -0.14437 -0.06156 -0.04771 -0.04286 0.00057 0.01006 0.02555 0.03874 0.04853 0.06589 0.08089 0.08940 0.09602 0.10083 0.10829 0.11096 0.12117 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AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259648 0.000000 3.383545 4.868431 0.000000 3.621969 4.124627 2.279268 0.000000 5.333902 2.368121 5.779182 5.003650 0.000000 2.860834 3.818119 1.280374 1.286812 4.833209 0.000000 5.185852 2.253137 6.877292 6.278921 2.374111 5.933509 0.000000 2.047904 2.450708 2.444200 2.443525 3.808561 1.571266 4.503526 0.000000 2.931566 3.020184 2.826769 3.634928 3.781355 2.544300 4.492090 1.533473 0.000000 2.930648 1.467320 3.692436 2.673804 2.795349 2.518759 3.616328 1.542261 2.617849 0.000000 4.383947 3.716391 3.277523 3.936909 3.467264 3.081705 4.860180 2.583402 1.549467 3.191610 0.000000 4.586980 1.423777 5.760680 5.046172 1.255900 4.771339 1.376240 3.475510 3.585194 2.458447 3.791494 0.000000 6.569350 3.648898 8.121498 7.560342 3.040871 7.221357 1.425732 5.818129 5.610964 4.938008 5.747984 2.516692 0.000000 7.253459 4.632621 9.188187 8.704008 4.434143 8.313776 2.427237 6.832421 6.616234 6.036912 6.928741 3.746025 1.420459 0.000000 7.475156 4.416056 8.516141 7.918285 2.970038 7.645573 2.499816 6.386586 6.061015 5.464238 5.826507 3.044026 1.419170 2.459104 0.000000 8.637742 5.973153 10.452668 9.985758 5.438014 9.602886 3.727856 8.142139 7.821719 7.337584 7.985042 4.957559 2.451712 1.409098 2.836594 0.000000 8.821946 5.805113 9.870921 9.313356 4.333050 9.034060 3.769175 7.773062 7.359699 6.875741 7.055426 4.450567 2.440465 2.816078 1.411514 2.439637 0.000000 9.349304 6.475305 10.768837 10.266529 5.405907 9.932511 4.259365 8.563445 8.156365 7.707686 8.048728 5.250532 2.835130 2.448990 2.461421 1.414502 1.413245 0.000000 3.056944 2.661050 3.868427 4.487947 3.537114 3.481994 3.724729 2.131725 1.104752 2.837164 2.195484 3.093560 4.794970 5.681666 5.380893 6.885413 6.638758 7.310401 0.000000 2.974725 3.981166 2.553799 4.008991 4.876542 2.754500 5.448853 2.148676 1.102405 3.531809 2.185936 4.642510 6.553029 7.462120 7.046800 8.659327 8.305254 9.044166 1.781041 0.000000 3.013213 2.079476 4.012440 2.502460 3.590595 2.752647 4.216954 2.188713 3.550869 1.098064 4.199253 3.189666 5.560969 6.576913 6.157952 7.901315 7.557168 8.338156 3.805215 4.328426 0.000000 3.934763 2.115537 3.887062 2.725092 2.291478 2.764499 3.835428 2.183026 2.905206 1.106161 2.898785 2.490695 4.978927 6.233732 5.213972 7.429486 6.601823 7.596139 3.254803 3.895353 1.803038 0.000000 4.723999 4.434368 2.741888 3.522398 4.187363 2.763347 5.804721 2.874375 2.208330 3.578625 1.104226 4.628409 6.727598 7.952646 6.738716 9.013290 7.969691 9.029100 3.120093 2.549918 4.431790 3.167705 0.000000 4.805398 3.317523 4.025974 4.101106 2.492912 3.526501 4.221379 2.892681 2.218136 2.926952 1.103157 3.071288 5.013475 6.295527 4.944739 7.303505 6.183960 7.263942 2.559102 3.118329 3.958997 2.365217 1.799520 0.000000 5.096083 4.484968 4.025619 4.993378 4.045909 4.057069 5.261049 3.514754 2.170104 4.190514 1.103940 4.380544 5.964943 7.070106 5.962440 8.015606 7.063415 8.020385 2.519328 2.488216 5.232495 3.927224 1.777828 1.781689 0.000000 4.765911 2.267353 6.932936 6.386289 3.218645 5.997758 1.023019 4.504084 4.620039 3.734080 5.286795 2.030638 2.101980 2.566028 3.394619 3.971723 4.542172 4.785093 3.783623 5.472341 4.194945 4.220967 6.227626 4.811222 5.713596 0.000000 6.862041 4.581676 9.146359 8.705491 4.930221 8.279668 2.636049 6.754984 6.635242 6.043567 7.184626 4.010174 2.186245 1.097581 3.453181 2.175759 3.913660 3.442517 5.655611 7.402964 6.492946 6.428080 8.212297 6.669166 7.370518 2.325455 0.000000 7.268995 4.182617 7.909958 7.255304 2.256225 7.046176 2.748245 5.930386 5.615994 4.983751 5.167724 2.759659 2.178163 3.446656 1.091872 3.928443 2.185844 3.454026 5.105680 6.641504 5.717128 4.541852 5.987199 4.192234 5.361428 3.757762 4.352608 0.000000 9.275135 6.794076 11.297731 10.872472 6.469760 10.462051 4.594942 8.964168 8.651318 8.205250 8.917483 5.894796 3.440899 2.168594 3.931938 1.095368 3.436378 2.182226 7.666040 9.432891 8.724024 8.381754 9.965834 8.292065 8.921304 4.654582 2.495290 5.023768 0.000000 9.583945 6.534093 10.328947 9.756859 4.761173 9.522099 4.658335 8.365310 7.901254 7.463700 7.395138 5.128115 3.429292 3.911772 2.164854 3.434421 1.095705 2.177411 7.272923 8.852564 8.167707 7.045321 8.235833 6.474840 7.354028 5.509622 5.009353 2.505147 4.345639 0.000000 10.431016 7.568285 11.813826 11.327604 6.420668 10.995534 5.354041 9.637103 9.184387 8.787845 9.017999 6.329563 3.929908 3.441700 3.451691 2.182488 2.182327 1.094782 8.336683 10.054729 9.419370 8.642680 9.990371 8.229016 8.928157 5.860211 4.347304 4.358019 2.519256 2.513569 0.000000 0.7258165 0.1346691 0.1228190 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 196 196 196 196 196 MxSgAt= 31 MxSgA2= 31. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 7724 LenP2D= 25049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 8.99D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -849.122006771488 -848.558543005509 0.563463765979 -849.165821794049 -0.607278788540 -846.738633922812 2.427187871238 -849.503407575936 -2.764773653124 -849.563898986775 -0.060491410839 -849.610204352704 -0.046305365929 -849.609318274951 0.000886077753 -849.621980672134 -0.012662397183 -849.622520646603 -0.000539974469 -849.622547084119 -0.000026437516 -849.622547952328 -0.000000868209 -849.622548399524 -0.000000447195 -849.622548427267 -0.000000027743 -849.622548428763 -0.000000001497 -849.622548429054 -0.000000000291 -849.622548429049 0.000000000005 -849.622548429055 -0.000000000005 -849.622548429 18 8.380436867801e+02 -4.483132788231e+03 1.544010659437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387565. IVT= 150057 IEndB= 150057 NGot= 4160749568 MDV= 3928861356 LenX= 3928861356 LenY= 3928818066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. -1.13843477e+00 1.57987260e+00 -4.12058002e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002172795 0.008125721 0.024300497 0.009084724 0.041154710 0.006611357 0.047995853 0.030100954 -0.007914734 -0.012130701 -0.059582945 0.007464782 -0.001676936 -0.044141663 -0.013662321 -0.021648375 0.013438822 -0.008887996 0.007110033 0.011887746 0.003439167 -0.017714540 0.020602914 -0.009471111 0.001800148 0.006629039 -0.000230459 0.012132954 -0.023108390 0.002572105 -0.001562567 -0.004665924 -0.004939643 -0.020111209 0.023267388 0.006981994 0.030227409 -0.009057273 -0.001922525 -0.007268821 0.017448826 0.005031419 -0.015276129 -0.027795304 -0.008766732 -0.005083972 0.007774609 0.002170643 -0.004426457 -0.002530516 -0.000916129 -0.016788967 -0.002886315 -0.001299586 -0.006066866 -0.001998573 0.005699503 0.004024736 -0.003065140 0.005524426 0.005755091 -0.004939156 -0.000239029 0.003170321 -0.003113371 -0.006175127 0.005718922 -0.003799111 -0.002458930 -0.005410183 -0.002832288 -0.004024071 0.001133682 0.004592871 -0.002329225 0.004719258 0.003215614 0.001531543 0.003905467 0.005901411 0.001942520 0.011811356 0.000630171 0.000541630 -0.003439383 0.004955659 0.001427333 -0.001213349 -0.005633200 -0.001708330 -0.006598705 -0.000577288 -0.000292972 0.059582945 0.014211945 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -849.644391458685 -849.644430963134 -0.000039504449 -849.644430201727 0.000000761407 -849.644430789647 -0.000000587920 -849.644430987364 -0.000000197717 -849.644431437656 -0.000000450292 -849.644431491121 -0.000000053465 -849.644431491300 -0.000000000180 -849.644431491325 -0.000000000025 -849.644431491343 -0.000000000018 -849.644431491 10 8.368842533868e+02 -4.485105571116e+03 1.545814602618e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=236387565. IVT= 150057 IEndB= 150057 NGot= 4160749568 MDV= 3928861356 LenX= 3928861356 LenY= 3928818066 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.828035 -18.826251 -18.826133 -18.777059 -14.228872 -14.068337 -10.074048 -10.038430 -9.989251 -9.972910 -9.933129 -9.924334 -9.921729 -9.918543 -9.915202 -9.914621 -9.901886 -1.134192 -1.035602 -0.981674 -0.957324 -0.895495 -0.815339 -0.785979 -0.731659 -0.709634 -0.691946 -0.689927 -0.661453 -0.601677 -0.596528 -0.575487 -0.540034 -0.526770 -0.513942 -0.499432 -0.496358 -0.486715 -0.464873 -0.455651 -0.438061 -0.432233 -0.420026 -0.411315 -0.406498 -0.400654 -0.394385 -0.389955 -0.385458 -0.352867 -0.345686 -0.337121 -0.332215 -0.327123 -0.321228 -0.318075 -0.293708 -0.291935 -0.286100 -0.274845 -0.266570 -0.262986 -0.262146 -0.254814 -0.239968 -0.212921 -0.155072 -0.077954 -0.061885 -0.051206 -0.013852 -0.006325 0.021816 0.037449 0.047968 0.054765 0.077476 0.085792 0.087818 0.091780 0.099080 0.102535 0.106747 0.121329 0.127200 0.127286 0.141153 0.141809 0.148664 0.153598 0.159474 0.169046 0.177887 0.186827 0.189167 0.196109 0.207357 0.213234 0.216209 0.243167 0.249832 0.254728 0.261214 0.270585 0.277504 0.279366 0.283050 0.289428 0.306041 0.314522 0.319640 0.328173 0.340274 0.344632 0.346993 0.357093 0.363295 0.372769 0.375159 0.380994 0.384969 0.385812 0.399443 0.402246 0.419508 0.423559 0.429919 0.433374 0.442056 0.447942 0.464013 0.467839 0.479191 0.486739 0.513033 0.528551 0.532617 0.552256 0.565832 0.578191 0.591285 0.598607 0.609965 0.618596 0.626800 0.639178 0.652345 0.681345 0.694029 0.720753 0.727589 0.739368 0.761045 0.781533 0.804479 0.817328 0.832897 0.851905 0.870752 0.883261 0.899282 0.910998 0.917936 0.924333 0.953685 0.973240 1.001562 1.005613 1.028026 1.081295 1.085979 1.093160 1.101947 1.121881 1.127859 1.163979 1.176656 1.210458 1.244086 1.262316 1.295827 1.344428 1.360395 1.438438 1.475319 1.571500 1.682470 1.688000 1.721538 6.804471 22.272975 22.362333 22.411160 22.530012 22.544099 22.551076 22.583740 22.618440 22.632160 22.659484 22.756727 31.247946 31.474656 41.434408 41.498083 41.517700 41.521954 29.116051 29.116397 29.116569 29.117188 22.047971 22.044363 15.958894 15.960382 15.957349 15.957310 15.956983 15.954885 15.956172 15.955866 15.956147 15.954631 15.956880 2.518755 2.407379 2.832558 2.755910 2.045852 1.360274 1.547333 0.875852 1.633530 1.610930 1.643112 1.983846 1.751560 1.523494 1.502440 1.876541 1.895339 1.831226 1.409179 1.392315 1.670898 2.330553 1.431801 1.523108 1.502209 1.934107 1.326322 1.555101 1.350619 1.251749 1.261144 1.360810 1.208900 1.573804 1.235198 1.409424 1.574301 1.233923 1.375305 1.552531 2.374364 1.932776 1.763043 0.994785 2.197378 2.141776 2.218834 1.138874 1.537024 2.542029 1.741564 1.873644 1.375438 2.171427 2.691534 1.035571 0.514030 0.546996 1.879926 1.129627 1.499605 1.571722 1.736894 1.584570 1.549041 1.481256 1.174531 1.225202 1.421769 1.981227 1.606804 1.342541 1.559425 1.625122 1.539333 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80.070333 80.072329 105.849221 105.845496 105.840201 105.843616 8.368842533868D+02 PT5985.400S 2017-06-20T10:56:07.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H 0.115516 -0.273590 -0.158725 -0.162936 -0.243203 0.149038 -0.471183 -0.262862 -0.331287 -0.261173 -0.713052 0.256932 0.501736 -0.458366 -0.355614 -0.203460 -0.238647 -0.253871 0.253059 0.271960 0.297622 0.260652 0.238972 0.231736 0.237382 0.327131 0.233154 0.308876 0.234259 0.235175 0.234766 0.00000 -14.06834 -10.07405 -10.03843 -9.98925 -9.97291 -9.93313 -9.92433 -9.92173 -9.91854 -9.91520 -9.91462 -9.90189 -1.13419 -1.03560 -0.98167 -0.95732 -0.89550 -0.81534 -0.78598 -0.73166 -0.70963 -0.69195 -0.68993 -0.66145 -0.60168 -0.59653 -0.57549 -0.54003 -0.52677 -0.51394 -0.49943 -0.49636 -0.48671 -0.46487 -0.45565 -0.43806 -0.43223 -0.42003 -0.41131 -0.40650 -0.40065 -0.39439 -0.38995 -0.38546 -0.35287 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1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 1 Br 1S|2S|3PX|3PY|3PZ|4PX|4PY|4PZ|5PX|5PY|5PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S 1.21719 0.76648 1.35843 1.19059 1.08878 0.51905 0.39113 0.30687 0.02918 0.02722 0.02515 1.13237 0.85934 0.94519 0.90355 0.97112 1.24343 1.20941 0.18805 0.44856 0.40043 1.13278 0.85878 0.99447 0.93611 1.11096 1.18143 0.98859 0.30878 0.35144 0.30460 1.13278 0.85879 0.99401 0.93696 1.32308 0.89882 1.05908 0.42525 0.20052 0.34956 1.13252 0.85918 0.97263 0.86054 1.27493 1.05882 1.05114 0.43188 0.33389 0.29570 1.15976 0.83050 0.90644 0.59819 0.98863 0.94590 0.94672 0.17734 0.07685 0.22548 1.15908 0.83118 0.82108 0.73795 0.97266 1.10482 1.06131 0.12734 0.35493 0.28642 1.17479 0.81372 0.74996 0.67872 0.76203 0.83115 0.81846 0.08632 0.11698 0.12272 1.17427 0.81422 0.72617 0.63067 0.94545 0.89518 0.83143 0.17494 0.14461 0.00274 1.17437 0.81411 0.74391 0.64481 0.71861 0.88411 0.99923 0.00914 0.08157 0.24263 1.17421 0.81438 0.72138 0.71177 0.94081 0.91554 0.86165 0.22095 0.20336 0.14545 1.17450 0.81431 0.80008 0.14584 0.82754 0.82050 0.82294 0.09929 0.12840 0.09492 1.17440 0.81413 0.76683 0.29982 0.80596 0.87285 0.88951 -0.08894 0.03369 -0.05070 1.17434 0.81413 0.74785 0.54771 0.91128 0.84083 0.87531 0.11051 0.20911 0.21022 1.17434 0.81411 0.75124 0.54946 0.93705 0.83650 0.85428 0.08438 0.20310 0.14855 1.17442 0.81416 0.75747 0.51481 0.91416 0.82753 0.86055 0.04993 0.17936 0.10169 1.17442 0.81412 0.75668 0.53223 0.90679 0.82413 0.86995 -0.02455 0.17807 0.17735 1.17441 0.81419 0.75442 0.52898 0.93127 0.82131 0.85488 0.14569 0.13653 0.09130 0.50764 0.24707 0.50763 0.22501 0.50914 0.20324 0.50058 0.22141 0.50894 0.25979 0.50765 0.22526 0.50871 0.25921 0.48821 0.17137 0.51511 0.25899 0.50755 0.19547 0.51556 0.25400 0.51526 0.25479 0.51526 0.25207 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H 0.079936 -0.301442 -0.167948 -0.178847 -0.271220 0.144183 -0.456778 -0.154834 -0.339690 -0.312492 -0.709510 0.271674 0.482449 -0.441300 -0.353018 -0.194083 -0.209185 -0.252989 0.245294 0.267360 0.287618 0.278004 0.231270 0.267091 0.232085 0.340429 0.225902 0.296980 0.230445 0.229947 0.232667 0.00000 -1.79912496e+00 7.91164936e-01 1.70192884e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5729 2.0109 0.4326 5.0142 -128.3441 -116.3516 -110.2741 -1.0382 -2.3727 2.6685 -10.0208 1.9717 8.0492 -1.0382 -2.3727 2.6685 -366.1490 -88.3027 -33.0365 -50.5535 -7.9646 -18.7825 -48.3218 -26.8338 -6.0953 -19.1000 -8742.3248 -766.2110 -972.8468 -213.1359 -122.3038 -144.1731 -134.4304 -244.3400 -121.5986 -1569.8009 -1504.9998 -264.1892 58.5913 -98.7722 -39.6585 0 -849.6444315 3.11E-9 3.336E-4 -7.4502566,1.4658898,5.9843668,-0.7718534,-1.7640553,1.983992 C01 [X(C11H13Br1N2O4)] -1.799125 0.7911649 0.1701929 @ -0.000154278 -0.000000058 -0.000056695 -0.000189578 0.000831307 0.000308896 -0.000864016 -0.000600084 0.000571454 -0.000235437 0.000658075 -0.000257229 -0.000122034 0.000627291 0.000439791 0.001078358 0.000095691 -0.000500977 0.000242034 -0.000108435 -0.000072262 0.000040390 -0.000209129 0.000262394 -0.000002877 -0.000201050 0.000253330 0.000879255 -0.000312492 -0.000336408 0.000041868 0.000046724 -0.000075712 -0.000476129 -0.001236603 -0.000729952 -0.000664376 0.000350083 0.000102406 0.000398844 -0.000201141 -0.000049776 0.000635232 0.000285457 0.000384652 -0.000141742 0.000002405 -0.000017560 0.000045241 -0.000284535 -0.000328899 -0.000013522 0.000121401 0.000144580 0.000066617 0.000089272 -0.000131539 0.000035411 0.000133708 -0.000047220 0.000027591 -0.000057776 0.000127469 -0.000200411 0.000136911 0.000082545 0.000034011 -0.000034113 -0.000005871 -0.000011518 -0.000079416 0.000043508 -0.000061085 0.000013928 0.000017654 -0.000039275 0.000050867 0.000025261 -0.000051391 0.000007704 0.000006207 -0.000181917 -0.000161796 -0.000155429 -0.000026472 -0.000024456 -0.000026225 -0.000043303 0.000046385 0.000023534 -0.000045490 0.000013876 -0.000001926 304.0326999999998 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000090799 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 87 C1[X(C11H13BrN2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 304.0326999999998 0 1 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22582.inp" -scrdir="/scratch/" chk=000090799-Freq.chk nprocshared=8 mem=31GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000090799 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 79 16 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 78.9183361 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.001234 0.000331 0.065696 0.027203 0.000450 0.000300 0.001800 0.001200 NO NO NO NO -2.433570e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1252.7623029589 207 479 207 66 66 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 31 31 31 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.0326999999998 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.259647 0.000000 3.383544 4.868430 0.000000 3.621968 4.124627 2.279267 0.000000 5.333902 2.368121 5.779182 5.003650 0.000000 2.860833 3.818119 1.280373 1.286812 4.833209 0.000000 5.185852 2.253137 6.877292 6.278921 2.374112 5.933510 0.000000 2.047904 2.450709 2.444199 2.443525 3.808561 1.571266 4.503526 0.000000 2.931566 3.020185 2.826769 3.634928 3.781355 2.544301 4.492090 1.533473 0.000000 2.930647 1.467320 3.692436 2.673804 2.795349 2.518759 3.616329 1.542261 2.617849 0.000000 4.383947 3.716391 3.277523 3.936909 3.467264 3.081705 4.860180 2.583402 1.549467 3.191610 0.000000 4.586980 1.423778 5.760680 5.046172 1.255900 4.771339 1.376240 3.475511 3.585194 2.458447 3.791495 0.000000 6.569349 3.648898 8.121497 7.560342 3.040871 7.221357 1.425731 5.818129 5.610963 4.938008 5.747983 2.516692 0.000000 7.253458 4.632620 9.188187 8.704007 4.434143 8.313776 2.427236 6.832421 6.616233 6.036912 6.928741 3.746025 1.420459 0.000000 7.475155 4.416056 8.516141 7.918285 2.970038 7.645573 2.499815 6.386586 6.061014 5.464238 5.826507 3.044025 1.419170 2.459104 0.000000 8.637742 5.973153 10.452667 9.985757 5.438014 9.602886 3.727855 8.142139 7.821719 7.337584 7.985042 4.957558 2.451712 1.409098 2.836594 0.000000 8.821945 5.805113 9.870920 9.313355 4.333049 9.034059 3.769174 7.773062 7.359699 6.875741 7.055426 4.450566 2.440465 2.816078 1.411514 2.439637 0.000000 9.349304 6.475304 10.768836 10.266528 5.405907 9.932511 4.259364 8.563445 8.156364 7.707686 8.048728 5.250531 2.835130 2.448990 2.461421 1.414502 1.413245 0.000000 3.056943 2.661050 3.868426 4.487947 3.537115 3.481994 3.724729 2.131725 1.104752 2.837165 2.195484 3.093560 4.794970 5.681666 5.380893 6.885414 6.638758 7.310401 0.000000 2.974725 3.981167 2.553798 4.008990 4.876542 2.754499 5.448853 2.148676 1.102405 3.531809 2.185935 4.642510 6.553029 7.462120 7.046800 8.659327 8.305254 9.044166 1.781041 0.000000 3.013212 2.079475 4.012439 2.502460 3.590595 2.752648 4.216954 2.188713 3.550870 1.098064 4.199253 3.189666 5.560969 6.576912 6.157952 7.901315 7.557167 8.338155 3.805215 4.328426 0.000000 3.934762 2.115536 3.887062 2.725092 2.291478 2.764500 3.835428 2.183026 2.905206 1.106161 2.898786 2.490695 4.978926 6.233731 5.213971 7.429485 6.601822 7.596139 3.254803 3.895353 1.803038 0.000000 4.723999 4.434368 2.741889 3.522398 4.187363 2.763347 5.804722 2.874375 2.208331 3.578625 1.104226 4.628410 6.727598 7.952646 6.738716 9.013291 7.969691 9.029101 3.120093 2.549917 4.431790 3.167706 0.000000 4.805398 3.317524 4.025974 4.101107 2.492913 3.526501 4.221379 2.892681 2.218136 2.926952 1.103156 3.071288 5.013475 6.295527 4.944739 7.303505 6.183960 7.263942 2.559102 3.118329 3.958998 2.365217 1.799520 0.000000 5.096083 4.484969 4.025618 4.993378 4.045909 4.057068 5.261049 3.514753 2.170103 4.190514 1.103940 4.380545 5.964943 7.070106 5.962439 8.015607 7.063414 8.020385 2.519328 2.488216 5.232495 3.927224 1.777828 1.781688 0.000000 4.765911 2.267353 6.932935 6.386288 3.218645 5.997758 1.023019 4.504084 4.620039 3.734080 5.286794 2.030637 2.101979 2.566028 3.394619 3.971723 4.542172 4.785093 3.783623 5.472341 4.194944 4.220966 6.227626 4.811222 5.713595 0.000000 6.862041 4.581676 9.146359 8.705491 4.930222 8.279668 2.636049 6.754984 6.635241 6.043567 7.184626 4.010174 2.186245 1.097581 3.453182 2.175759 3.913660 3.442517 5.655611 7.402965 6.492946 6.428080 8.212297 6.669166 7.370518 2.325455 0.000000 7.268995 4.182617 7.909957 7.255303 2.256224 7.046176 2.748245 5.930386 5.615993 4.983751 5.167723 2.759659 2.178163 3.446656 1.091872 3.928444 2.185844 3.454026 5.105681 6.641504 5.717128 4.541852 5.987198 4.192233 5.361427 3.757762 4.352608 0.000000 9.275135 6.794076 11.297731 10.872472 6.469760 10.462052 4.594942 8.964168 8.651318 8.205251 8.917483 5.894796 3.440899 2.168595 3.931938 1.095369 3.436378 2.182226 7.666040 9.432891 8.724024 8.381754 9.965835 8.292065 8.921305 4.654583 2.495290 5.023769 0.000000 9.583944 6.534093 10.328946 9.756858 4.761172 9.522099 4.658334 8.365310 7.901254 7.463700 7.395138 5.128114 3.429292 3.911772 2.164854 3.434421 1.095704 2.177412 7.272923 8.852564 8.167706 7.045320 8.235833 6.474840 7.354028 5.509621 5.009353 2.505147 4.345639 0.000000 10.431016 7.568285 11.813825 11.327603 6.420668 10.995534 5.354040 9.637103 9.184387 8.787845 9.017998 6.329563 3.929908 3.441700 3.451691 2.182488 2.182327 1.094782 8.336683 10.054729 9.419369 8.642680 9.990371 8.229015 8.928157 5.860211 4.347304 4.358019 2.519256 2.513569 0.000000 C11H13BrN2O4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.0326999999998 AuxInfo=1/0/N:11,9,18,16,17,14,15,10,13,12,8,1,7,6,5,3,4,2/E:(4,5)(6,7)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,9.3,10.3,15.1,16.1,17.1/rA:31BrOO1O1O1NNCCCCC3C3C3C3C3C3C3HHHHHHHHHHHHH/rB:;;;;s3s4;;s1s6;s8;s2s8;s9;s2s5s7;s7;s13;s13;s14;s15;s16s17;s9;s9;s10;s10;s11;s11;s11;s7;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7258166 0.1346691 0.1228190 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8911 NPrTT= 45252 LenC2= 7724 LenP2D= 25049. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 207 RedAO= T EigKep= 8.99D-04 NBF= 207 NBsUse= 207 1.00D-06 EigRej= -1.00D+00 NBFU= 207 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 198 198 198 198 198 MxSgAt= 31 MxSgA2= 31. 1 Closed 1 1 1 -849.144080013202 -849.207662861789 -0.063582848587 -849.329301479270 -0.121638617481 -846.696446563759 2.632854915511 -849.274725943739 -2.578279379980 -848.202959448965 1.071766494775 -849.522846213142 -1.319886764177 -849.277284439558 0.245561773584 -849.595585724223 -0.318301284664 -849.640125792537 -0.044540068314 -849.642432213478 -0.002306420941 -849.644312840110 -0.001880626631 -849.644398133434 -0.000085293325 -849.644404069350 -0.000005935915 -849.644404707686 -0.000000638336 -849.644404810343 -0.000000102658 -849.644404822637 -0.000000012293 -849.644404826782 -0.000000004145 -849.644404828677 -0.000000001895 -849.644404828916 -0.000000000239 -849.644404828957 -0.000000000041 -849.644404828959 -0.000000000002 -849.644404829 22 8.368843942025e+02 -4.485105752379e+03 1.545814650389e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=236387905. IVT= 150397 IEndB= 150397 NGot= 4160749568 MDV= 3928861016 LenX= 3928861016 LenY= 3928817726 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 31. Will process 32 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 4160749047 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=236246905. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 21528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 94 vectors produced by pass 0 Test12= 9.69D-15 1.04D-09 XBig12= 3.66D+02 1.31D+01. AX will form 94 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 9.69D-15 1.04D-09 XBig12= 3.38D+02 4.47D+00. 93 vectors produced by pass 2 Test12= 9.69D-15 1.04D-09 XBig12= 8.03D-01 1.57D-01. 93 vectors produced by pass 3 Test12= 9.69D-15 1.04D-09 XBig12= 4.41D-04 1.96D-03. 74 vectors produced by pass 4 Test12= 9.69D-15 1.04D-09 XBig12= 8.42D-08 3.06D-05. 10 vectors produced by pass 5 Test12= 9.69D-15 1.04D-09 XBig12= 6.21D-12 2.27D-07. 3 vectors produced by pass 6 Test12= 9.69D-15 1.04D-09 XBig12= 1.20D-15 4.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 460 with 96 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.11 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.868 0.664 169.694 12.992 4.485 105.781 355.223 -1.584 356.035 11.414 23.200 227.328 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1479.900S 2017-06-20T10:59:38.000+02:00 -18.82804 -18.82625 -18.82613 -18.77706 -14.22887 -14.06834 -10.07405 -10.03842 -9.98925 -9.97292 -9.93312 -9.92433 -9.92173 -9.91854 -9.91520 -9.91463 -9.90188 -1.13419 -1.03560 -0.98167 -0.95733 -0.89550 -0.81533 -0.78598 -0.73165 -0.70963 -0.69195 -0.68993 -0.66145 -0.60168 -0.59653 -0.57549 -0.54003 -0.52677 -0.51394 -0.49943 -0.49635 -0.48671 -0.46487 -0.45565 -0.43806 -0.43223 -0.42003 -0.41131 -0.40650 -0.40066 -0.39438 -0.38996 -0.38546 -0.35287 -0.34568 -0.33712 -0.33222 -0.32712 -0.32123 -0.31808 -0.29371 -0.29193 -0.28610 -0.27484 -0.26657 -0.26299 -0.26214 -0.25481 -0.23997 -0.21292 -0.15507 -0.07795 -0.06189 -0.05121 -0.01385 -0.00632 0.02171 0.03745 0.04796 0.05476 0.07738 0.08577 0.08780 0.09178 0.09909 0.10254 0.10675 0.12132 0.12720 0.12728 0.14115 0.14181 0.14866 0.15360 0.15947 0.16904 0.17789 0.18682 0.18917 0.19611 0.20735 0.21320 0.21623 0.24316 0.24984 0.25471 0.26120 0.27058 0.27751 0.27936 0.28306 0.28943 0.30603 0.31452 0.31964 0.32818 0.34028 0.34465 0.34700 0.35711 0.36330 0.37276 0.37516 0.38100 0.38496 0.38577 0.39943 0.40225 0.41952 0.42358 0.42992 0.43337 0.44205 0.44796 0.46399 0.46785 0.47920 0.48675 0.51305 0.52856 0.53260 0.55224 0.56586 0.57820 0.59126 0.59861 0.60997 0.61861 0.62681 0.63917 0.65233 0.68135 0.69403 0.72077 0.72759 0.73938 0.76105 0.78155 0.80449 0.81734 0.83294 0.85191 0.87077 0.88326 0.89928 0.91100 0.91793 0.92434 0.95370 0.97324 1.00155 1.00559 1.02802 1.08128 1.08598 1.09317 1.10194 1.12188 1.12786 1.16397 1.17665 1.21045 1.24409 1.26232 1.29583 1.34445 1.36037 1.43847 1.47533 1.57150 1.68247 1.68800 1.72157 6.80452 22.27298 22.36234 22.41117 22.53001 22.54410 22.55108 22.58375 22.61844 22.63217 22.65949 22.75673 31.24795 31.47465 41.43441 41.49808 41.51770 41.52195 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 Br O O O O N N C C C C C C C C C C C H H H H H H H H H H H H H 0.079943 -0.301499 -0.167965 -0.178854 -0.271226 0.144176 -0.456819 -0.154967 -0.339496 -0.312294 -0.709656 0.271770 0.482354 -0.441346 -0.352951 -0.194084 -0.209115 -0.252987 0.245274 0.267311 0.287576 0.277975 0.231301 0.267126 0.232091 0.340445 0.225856 0.297053 0.230430 0.229917 0.232662 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 Br O O O O N N C C C C C C C C C C C 0.079943 -0.301499 -0.167965 -0.178854 -0.271226 0.144176 -0.116374 -0.154967 0.173089 0.253256 0.020862 0.271770 0.482354 -0.215490 -0.055898 0.036345 0.020802 -0.020325 0.00000 1.71072493e+00 8.16926702e-01 5.45883905e-01 2.28868375e+02 6.64219599e-01 1.69693531e+02 1.29922518e+01 4.48470444e+00 1.05781333e+02 -4.1672 0.0007 0.0008 0.0010 1.9753 10.3337 21.7710 27.8789 37.8240 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 21.6768 27.8250 37.8056 49.7265 74.7074 83.7595 109.3258 131.7438 138.1364 160.2571 200.8550 215.9651 230.2062 248.1917 262.7288 305.3408 319.9463 332.1683 355.5693 407.1680 408.2155 486.6184 508.7110 529.1275 602.1727 612.7811 628.1720 650.9305 679.6468 693.9740 696.4469 698.6398 760.1827 768.1383 805.8074 829.8534 842.9167 862.5644 907.4360 916.5398 974.2665 984.4463 985.8912 997.8270 1010.2336 1025.9235 1041.7700 1078.6895 1091.1892 1117.3034 1155.7414 1174.4186 1191.0541 1197.1969 1198.4383 1255.6972 1258.4357 1287.6346 1322.3824 1327.2765 1357.6537 1386.9083 1399.5426 1409.8538 1436.0901 1449.9951 1458.5395 1486.0356 1487.4445 1497.2930 1520.3555 1602.9664 1617.4285 1674.9198 2995.8110 3025.3824 3029.8530 3085.3766 3092.0775 3107.9224 3115.2297 3131.5648 3135.5669 3147.5669 3168.4140 3190.2931 3536.0557 6.2647 5.9798 5.6297 13.4676 8.4303 5.2541 6.7199 7.3252 2.6019 6.6854 2.9121 2.8008 5.0891 2.9714 3.6917 3.8476 2.8089 3.5994 4.1751 2.9634 6.1425 5.1818 2.8795 4.4022 5.3434 6.2389 5.7034 1.6244 4.5579 2.4378 4.5940 2.4957 4.9831 1.6536 1.9032 4.7615 1.2628 2.6726 5.3673 1.4307 1.3599 2.7878 3.4800 1.3073 3.1298 2.2947 3.3138 2.0776 1.5590 1.9267 3.5027 1.0511 1.1152 7.0160 2.8152 2.0784 1.1973 1.3885 1.3202 1.3760 1.2807 7.2815 1.9322 2.2520 2.3257 1.0992 1.1045 2.1777 1.0610 1.0501 2.1593 5.1473 6.0564 9.0618 1.0358 1.0631 1.0617 1.1006 1.0991 1.1019 1.0889 1.1001 1.0870 1.0934 1.0995 1.0954 1.0761 0.0017 0.0027 0.0047 0.0196 0.0277 0.0217 0.0473 0.0749 0.0293 0.1012 0.0692 0.0770 0.1589 0.1078 0.1501 0.2114 0.1694 0.2340 0.3110 0.2895 0.6031 0.7229 0.4391 0.7262 1.1416 1.3803 1.3260 0.4055 1.2405 0.6917 1.3129 0.7177 1.6966 0.5748 0.7281 1.9320 0.5286 1.1716 2.6040 0.7081 0.7605 1.5919 1.9929 0.7669 1.8819 1.4230 2.1190 1.4243 1.0937 1.4171 2.7566 0.8542 0.9321 5.9247 2.3823 1.9309 1.1171 1.3564 1.3602 1.4282 1.3909 8.2522 2.2299 2.6373 2.8260 1.3617 1.3844 2.8334 1.3830 1.3871 2.9407 7.7925 9.3350 14.9780 5.4772 5.7329 5.7427 6.1730 6.1914 6.2708 6.2261 6.3565 6.2965 6.3825 6.5031 6.5690 7.9276 0.8931 0.1172 0.5523 0.0752 4.2027 0.3934 1.9901 1.8965 0.5380 1.4349 0.7186 2.6152 8.9758 0.4302 10.1702 9.3000 1.0872 2.1259 12.6631 0.6326 18.9304 8.5789 25.8781 16.2713 0.2009 5.0629 10.5979 13.5919 12.5133 1.1670 28.9783 88.2762 58.5970 110.6701 14.7023 9.0831 0.4661 2.1210 47.8727 13.8961 0.0962 32.8953 14.0433 1.9393 112.2434 30.2234 216.5190 33.9189 35.5699 2.5143 346.1387 0.5499 5.4992 51.8057 12.5540 2.8175 21.7832 1.1724 13.6515 34.4328 7.0407 45.2008 98.6361 68.1839 102.8202 31.6434 16.2176 20.6855 10.0960 4.0179 501.7998 26.3704 88.7143 269.5109 21.2370 25.2614 6.2542 1.0960 18.7470 11.1783 12.8024 1.0657 0.6977 25.9385 21.1899 5.0137 31.8381 35 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 0.13 -0.01 0.06 -0.03 -0.03 -0.17 -0.02 0.09 0.04 -0.09 0.03 0.02 -0.04 -0.03 0.07 -0.04 0.04 0.01 -0.05 0.01 -0.13 0.02 -0.04 -0.03 0.06 -0.11 -0.07 -0.04 -0.05 -0.09 -0.04 -0.13 -0.12 -0.04 -0.02 -0.06 -0.06 0.03 -0.04 -0.06 0.06 -0.14 -0.06 0.02 0.14 -0.07 0.08 -0.06 -0.07 0.05 0.23 -0.08 0.08 0.13 0.11 -0.17 -0.09 0.11 -0.07 -0.02 -0.09 -0.06 -0.07 -0.04 -0.05 -0.08 -0.08 -0.07 -0.11 -0.07 -0.16 -0.15 -0.02 -0.18 -0.14 -0.05 0.01 -0.24 -0.06 0.06 -0.29 -0.06 0.00 0.22 -0.08 0.10 -0.14 -0.08 0.05 0.37 -0.09 0.10 0.19 0.00 0.01 -0.02 -0.02 0.01 -0.14 0.10 -0.01 0.17 -0.04 -0.07 0.13 -0.01 0.02 -0.21 0.03 -0.02 0.11 -0.03 0.00 -0.08 0.04 0.02 -0.01 0.14 0.07 -0.03 -0.04 0.01 -0.07 0.17 0.08 -0.01 -0.02 0.01 -0.15 -0.04 -0.01 -0.01 -0.07 -0.03 0.16 -0.03 -0.01 -0.10 -0.09 -0.05 0.25 -0.05 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